9803963
  -OEChem-10051720473D

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    1.8277   -1.5559   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7746   -0.1767   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -2.1807    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    1.8202    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -0.0469   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -5.3000    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -0.3011    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    0.5778   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -1.4262    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    1.0502    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    2.0488   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.7598   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9580    4.7353    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1208   -3.2546    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05416

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YDBLKRPLXZNVNB-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

> <INCHI_KEY>
YDBLKRPLXZNVNB-UHFFFAOYSA-N

> <FORMULA>
C21H18F3NO3S2

> <MOLECULAR_WEIGHT>
453.498

> <EXACT_MASS>
453.068019442

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996831386891701

> <JCHEM_AVERAGE_POLARIZABILITY>
43.37846693101472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.697541455292665

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.505515725577127

> <JCHEM_PKA_STRONGEST_BASIC>
2.143979537025459

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
121.88100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$